4-(2-chloroacetamido)-3-nitrobenzoic acid

• ChemBase ID: 254328
• Molecular Formular: C9H7ClN2O5
• Molecular Mass: 258.61528
• Monoisotopic Mass: 258.00434901
• SMILES: c1([N+](=O)[O-])c(NC(=O)CCl)ccc(c1)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7ClN2O5/c10-4-8(13)11-6-2-1-5(9(14)15)3-7(6)12(16)17/h1-3H,4H2,(H,11,13)(H,14,15)
• InChIKey: LIJBLHADASRVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2-chloroacetamido)-3-nitrobenzoic acid
• Synonyms: 4-[(chloroacetyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09802138
• PubChem SID: 164310238
• PubChem CID: 25497586

CALCULATED PROPERTIES

• Acid pKa: 3.8160548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3408241
• LogD (pH = 7.4): -1.9091138
• Log P: 1.345867
• Molar Refractivity: 60.2551 cm^3
• Polarizability: 21.541565 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%